3-[2-(3-decoxyphenyl)ethylamino]propanoic acid

C21H35NO3 — CID 23121759

IUPAC3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
SMILESCCCCCCCCCCOc1cccc(CCNCCC(=O)O)c1
InChIInChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-17-25-20-12-10-11-19(18-20)13-15-22-16-14-21(23)24/h10-12,18,22H,2-9,13-17H2,1H3,(H,23,24)
InChIKeyXRMOIPAHHSMRJQ-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.81
Rot. Bonds16

About 3-[2-(3-decoxyphenyl)ethylamino]propanoic acid

3-[2-(3-decoxyphenyl)ethylamino]propanoic acid (PubChem CID 23121759) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 3-[2-(3-decoxyphenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
PubChem CID23121759
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
SMILESCCCCCCCCCCOc1cccc(CCNCCC(=O)O)c1
InChIInChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-17-25-20-12-10-11-19(18-20)13-15-22-16-14-21(23)24/h10-12,18,22H,2-9,13-17H2,1H3,(H,23,24)
InChIKeyXRMOIPAHHSMRJQ-UHFFFAOYSA-N
XLogP4.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
CID 87180101
2-[2-(3-hexoxyphenyl)ethylamino]-N-methylacetamide
CID 25165875
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 22682317
3-[2-[3-(2-naphthalen-2-ylethoxy)phenyl]ethylamino]propanoic acid
CID 23121301
2-(3-octoxyphenyl)acetic acid
CID 11975056
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
N-[2-[2-(3-butoxyphenyl)ethylamino]ethyl]-N-ethylacetamide;hydrochloride
CID 141361840

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-decoxyphenyl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(3-decoxyphenyl)ethylamino]propanoic acid (CID 23121759) is 3-[2-(3-decoxyphenyl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(3-decoxyphenyl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(3-decoxyphenyl)ethylamino]propanoic acid is CCCCCCCCCCOc1cccc(CCNCCC(=O)O)c1.
What is the InChIKey of 3-[2-(3-decoxyphenyl)ethylamino]propanoic acid?
The InChIKey is XRMOIPAHHSMRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-17-25-20-12-10-11-19(18-20)13-15-22-16-14-21(23)24/h10-12,18,22H,2-9,13-17H2,1H3,(H,23,24).
What are the key properties of 3-[2-(3-decoxyphenyl)ethylamino]propanoic acid?
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid has a molecular weight of 349.52 g/mol, XLogP of 4.81, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-decoxyphenyl)ethylamino]propanoic acid is sourced from PubChem (CID 23121759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).